CID 135404723

Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl thiazole-5-carboxylate

Structural Information

Molecular Formula
C14H13NO4S
SMILES
CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)O)C=O)C
InChI
InChI=1S/C14H13NO4S/c1-3-19-14(18)12-8(2)15-13(20-12)9-4-5-11(17)10(6-9)7-16/h4-7,17H,3H2,1-2H3
InChIKey
NJRGQNNSIAFIJC-UHFFFAOYSA-N
Compound name
ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

291.05652 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.06380 164.1
[M+Na]+ 314.04574 174.0
[M-H]- 290.04924 169.5
[M+NH4]+ 309.09034 180.5
[M+K]+ 330.01968 170.0
[M+H-H2O]+ 274.05378 157.5
[M+HCOO]- 336.05472 181.6
[M+CH3COO]- 350.07037 197.2
[M+Na-2H]- 312.03119 162.6
[M]+ 291.05597 170.2
[M]- 291.05707 170.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe